PubChemLite - Desoximetasone (C22H29FO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C

InChI

InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1

InChIKey

VWVSBHGCDBMOOT-IIEHVVJPSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	377.21228	189.6
[M+Na]+	399.19422	197.1
[M-H]-	375.19772	190.9
[M+NH4]+	394.23882	211.3
[M+K]+	415.16816	191.0
[M+H-H2O]+	359.20226	184.0
[M+HCOO]-	421.20320	196.4
[M+CH3COO]-	435.21885	217.2
[M+Na-2H]-	397.17967	188.9
[M]+	376.20445	185.0
[M]-	376.20555	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.21228

189.6

[M+Na]+

399.19422

197.1

[M-H]-

375.19772

190.9

[M+NH4]+

394.23882

211.3

[M+K]+

415.16816

191.0

[M+H-H2O]+

359.20226

184.0

[M+HCOO]-

421.20320

196.4

[M+CH3COO]-

435.21885

217.2

[M+Na-2H]-

397.17967

188.9

[M]+

376.20445

185.0

[M]-

376.20555

185.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Desoximetasone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe